GENERAL INFO

Title: 000207606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 N 2 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1332.73141488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6620 -0.6660 3.0781 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7622 -130.3550 -117.4635 -11.3097 16.1963 5.0975

JOB |

Energies

Energy Value Units
SCF Done: -1332.73140926 Eh
Zero-point correction 0.209868 Eh
Thermal correction to Energy 0.228873 Eh
Thermal correction to Enthalpy 0.229817 Eh
Thermal correction to Gibbs Free Energy 0.161122 Eh
Sum of electronic and zero-point Energies -1332.521542 Eh
Sum of electronic and thermal Energies -1332.502536 Eh
Sum of electronic and thermal Enthalpies -1332.501592 Eh
Sum of electronic and thermal Free Energies -1332.570287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5944 -0.6560 3.1803 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5090 -130.3304 -118.2631 -10.9368 15.0965 5.4215

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